[(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C24H25ClN4O3 — CID 124959994

IUPAC[(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESC[C@@]1(C(=O)N2CCOC[C@H](Cc3nccn4cccc34)C2)CC(c2ccccc2Cl)=NO1
InChIInChI=1S/C24H25ClN4O3/c1-24(14-21(27-32-24)18-5-2-3-6-19(18)25)23(30)29-11-12-31-16-17(15-29)13-20-22-7-4-9-28(22)10-8-26-20/h2-10,17H,11-16H2,1H3/t17-,24+/m1/s1
InChIKeyGRLDVCMQYVHDME-OSPHWJPCSA-N
MW452.94 g/mol
LogP3.59
Rot. Bonds4

About [(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

[(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 124959994) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is [(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID124959994
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name[(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESC[C@@]1(C(=O)N2CCOC[C@H](Cc3nccn4cccc34)C2)CC(c2ccccc2Cl)=NO1
InChIInChI=1S/C24H25ClN4O3/c1-24(14-21(27-32-24)18-5-2-3-6-19(18)25)23(30)29-11-12-31-16-17(15-29)13-20-22-7-4-9-28(22)10-8-26-20/h2-10,17H,11-16H2,1H3/t17-,24+/m1/s1
InChIKeyGRLDVCMQYVHDME-OSPHWJPCSA-N
XLogP3.59
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 124959994) is [(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is C[C@@]1(C(=O)N2CCOC[C@H](Cc3nccn4cccc34)C2)CC(c2ccccc2Cl)=NO1.
What is the InChIKey of [(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is GRLDVCMQYVHDME-OSPHWJPCSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-24(14-21(27-32-24)18-5-2-3-6-19(18)25)23(30)29-11-12-31-16-17(15-29)13-20-22-7-4-9-28(22)10-8-26-20/h2-10,17H,11-16H2,1H3/t17-,24+/m1/s1.
What are the key properties of [(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 452.94 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124959994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).